#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:11:09 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181909 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/09/2240983.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2240983 _cell_angle_alpha 90.000 _cell_angle_beta 96.133 _cell_angle_gamma 90.000 _cell_length_a 6.3081 _cell_length_b 11.2191 _cell_length_c 19.8399 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high 0.7608 _cod_data_source_file lh5777Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 5117_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 156.09 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 6.45 -4.09 5.40 o 2 0 0 38.65 43.12 10.57 o 3 0 0 253.43 225.02 21.16 o 4 0 0 3584.89 3367.67 66.04 o 5 0 0 1418.33 1418.64 56.00 o 6 0 0 162.08 226.67 38.02 o 7 0 0 19.66 5.45 23.82 o 8 0 0 21.03 20.70 29.71 o 1 1 0 468.95 468.47 13.80 o 2 1 0 3014.64 2955.92 36.81 o 3 1 0 1654.68 1597.39 35.57 o 4 1 0 775.19 777.05 31.11 o 5 1 0 10.44 16.95 13.19 o 6 1 0 50.48 62.02 17.78 o 7 1 0 11.69 12.16 18.13 o 8 1 0 44.41 17.85 24.09 o 0 2 0 2286.71 2192.41 47.32 o 1 2 0 943.59 909.22 19.43 o 2 2 0 98.95 109.37 13.84 o 3 2 0 2225.68 2279.40 50.44 o 4 2 0 221.83 200.86 20.04 o 5 2 0 97.60 116.75 18.95 o 6 2 0 60.12 67.24 16.75 o 7 2 0 15.02 17.87 21.14 o 8 2 0 49.45 65.82 28.19 o 1 3 0 53.53 54.85 13.05 o 2 3 0 776.95 745.37 22.41 o 3 3 0 73.66 59.11 14.55 o 4 3 0 458.80 534.84 34.31 o 5 3 0 261.65 296.17 26.38 o 6 3 0 2.58 -4.85 14.17 o 7 3 0 32.08 12.21 17.60 o 8 3 0 5.45 -2.18 34.13 o 0 4 0 478.19 476.03 61.73 o 1 4 0 1253.63 1177.67 35.21 o 2 4 0 36.11 23.03 6.63 o 3 4 0 425.74 440.42 22.07 o 4 4 0 21.40 12.87 21.70 o 5 4 0 592.22 690.76 37.58 o 6 4 0 106.66 104.18 24.36 o 7 4 0 0.15 -17.36 17.36 o 1 5 0 82.40 66.58 6.60 o 2 5 0 1854.62 1781.28 44.55 o 3 5 0 1202.37 1167.56 31.05 o 4 5 0 5.18 36.65 24.48 o 5 5 0 104.08 73.13 21.40 o 6 5 0 80.94 87.73 25.50 o 7 5 0 88.75 105.77 25.73 o 0 6 0 2.26 25.22 21.44 o 1 6 0 217.01 229.15 20.20 o 2 6 0 505.53 545.60 32.47 o 3 6 0 0.40 11.57 14.28 o 4 6 0 28.44 27.93 25.56 o 5 6 0 387.86 460.34 39.55 o 6 6 0 0.20 20.83 21.19 o 7 6 0 13.71 -2.18 23.80 o 1 7 0 948.78 1011.03 27.08 o 2 7 0 214.13 203.88 26.41 o 3 7 0 1078.99 1089.98 47.13 o 4 7 0 217.47 220.24 47.82 o 5 7 0 4.31 43.21 21.54 o 6 7 0 154.06 225.15 41.05 o 7 7 0 49.87 58.57 34.56 o 0 8 0 400.58 428.17 46.26 o 1 8 0 807.98 920.11 47.23 o 2 8 0 28.58 46.87 22.22 o 3 8 0 271.61 309.68 30.70 o 4 8 0 299.55 288.77 39.16 o 5 8 0 375.16 324.11 44.18 o 6 8 0 3.65 6.08 24.13 o 1 9 0 67.60 62.11 21.03 o 2 9 0 316.16 335.07 40.00 o 3 9 0 2.50 -4.60 18.40 o 4 9 0 0.05 -7.38 23.30 o 5 9 0 7.79 -4.73 24.05 o 6 9 0 98.12 72.48 58.62 o 0 10 0 1743.68 1756.22 84.19 o 1 10 0 6.23 -11.90 16.08 o 2 10 0 37.49 8.46 16.54 o 3 10 0 0.38 9.38 22.43 o 4 10 0 5.76 32.01 27.60 o 5 10 0 3.01 9.78 28.63 o 6 10 0 40.85 137.75 62.32 o 1 11 0 23.98 21.91 20.62 o 2 11 0 747.03 724.31 51.39 o 3 11 0 534.77 439.02 72.62 o 4 11 0 245.12 238.77 52.58 o 5 11 0 11.36 -19.08 26.62 o 0 12 0 142.18 146.79 57.98 o 1 12 0 723.68 717.28 52.56 o 2 12 0 64.43 50.98 29.86 o 3 12 0 94.28 60.96 34.28 o 4 12 0 80.75 47.81 32.16 o 1 13 0 6.42 -10.69 23.64 o 2 13 0 60.50 -21.78 30.81 o 3 13 0 19.11 -14.03 35.50 o 0 14 0 78.76 19.78 37.86 o 1 14 0 2.11 -31.68 31.68 o 2 14 0 0.16 -29.23 29.23 o -8 1 1 282.05 319.31 41.12 o -7 1 1 73.20 73.48 25.00 o -6 1 1 0.17 10.64 13.51 o -5 1 1 663.88 753.24 31.41 o -4 1 1 151.42 163.04 14.77 o -3 1 1 2.22 11.42 9.83 o -2 1 1 13.14 24.42 8.71 o -1 1 1 1793.07 1672.57 29.43 o 0 1 1 2436.60 2343.42 25.75 o 1 1 1 5.36 0.83 5.26 o 2 1 1 39.36 34.60 8.48 o 3 1 1 495.67 555.71 21.27 o 4 1 1 266.31 288.15 20.23 o 5 1 1 23.12 20.86 12.68 o 6 1 1 855.08 902.87 38.56 o 7 1 1 157.64 149.91 25.48 o 8 1 1 101.56 42.45 31.06 o -8 2 1 0.05 1.20 27.05 o -7 2 1 0.40 -18.50 18.50 o -6 2 1 3.08 15.94 14.98 o -5 2 1 0.46 -10.87 10.87 o -4 2 1 6.55 -9.78 10.72 o -3 2 1 1118.37 1141.69 31.81 o -2 2 1 275.54 257.13 18.79 o -1 2 1 581.43 544.08 15.29 o 0 2 1 828.21 798.75 15.14 o 1 2 1 5457.28 5294.48 48.88 o 2 2 1 1065.73 1026.37 20.40 o 3 2 1 88.08 60.02 10.04 o 4 2 1 471.71 519.47 28.59 o 5 2 1 352.71 289.12 23.22 o 6 2 1 121.68 120.84 18.59 o 7 2 1 7.55 16.90 17.06 o 8 2 1 207.81 358.96 66.34 o -8 3 1 200.61 231.00 44.62 o -7 3 1 30.04 37.64 21.91 o -6 3 1 157.27 121.43 19.54 o -5 3 1 1.04 -0.58 15.78 o -4 3 1 645.74 701.18 39.04 o -3 3 1 1980.55 1898.62 67.71 o -2 3 1 860.88 763.88 31.49 o -1 3 1 2967.85 2869.58 42.62 o 0 3 1 48.49 63.39 9.06 o 1 3 1 3738.33 3617.22 42.02 o 2 3 1 294.97 306.11 13.31 o 3 3 1 482.03 482.43 19.99 o 4 3 1 692.70 732.02 32.66 o 5 3 1 222.30 247.06 30.26 o 6 3 1 131.41 111.43 20.11 o 7 3 1 248.34 283.85 38.29 o -7 4 1 101.29 79.64 23.48 o -6 4 1 224.51 186.93 35.71 o -5 4 1 339.64 324.22 29.59 o -4 4 1 1565.79 1564.47 52.58 o -3 4 1 14.88 18.31 12.71 o -2 4 1 119.77 113.49 8.47 o -1 4 1 515.51 503.86 21.54 o 0 4 1 4426.22 4249.25 55.80 o 1 4 1 478.23 388.60 16.34 o 2 4 1 127.79 120.44 8.55 o 3 4 1 104.63 150.88 15.43 o 4 4 1 602.86 625.04 32.23 o 5 4 1 585.95 641.57 36.25 o 6 4 1 89.08 80.31 24.91 o 7 4 1 6.26 26.91 17.54 o -7 5 1 3.01 -1.21 19.96 o -6 5 1 116.67 139.34 27.33 o -5 5 1 210.43 179.70 38.65 o -4 5 1 119.39 104.47 21.95 o -3 5 1 141.28 132.93 11.80 o -2 5 1 354.71 394.90 23.47 o -1 5 1 2269.78 2212.76 27.09 o 0 5 1 741.79 690.47 30.77 o 1 5 1 3146.91 3255.28 43.23 o 2 5 1 817.39 815.64 34.41 o 3 5 1 33.05 36.23 11.28 o 4 5 1 100.41 106.57 21.94 o 5 5 1 334.38 364.15 35.05 o 6 5 1 0.98 0.55 19.95 o 7 5 1 10.50 11.77 18.67 o -7 6 1 15.25 -22.13 22.13 o -6 6 1 4.67 -1.57 20.45 o -5 6 1 263.12 238.76 31.00 o -4 6 1 252.44 287.13 31.48 o -3 6 1 243.73 245.18 22.34 o -2 6 1 497.28 456.06 29.18 o -1 6 1 156.30 145.99 9.99 o 0 6 1 196.48 233.12 21.65 o 1 6 1 39.32 42.67 7.94 o 2 6 1 384.31 378.92 27.66 o 3 6 1 1966.19 1879.28 78.65 o 4 6 1 558.61 502.52 38.88 o 5 6 1 7.77 -6.50 17.74 o 6 6 1 22.44 23.27 21.50 o 7 6 1 129.84 218.63 35.60 o -7 7 1 0.24 -28.77 31.10 o -6 7 1 96.79 104.59 38.49 o -5 7 1 4.73 -5.18 19.29 o -4 7 1 13.23 -7.40 17.21 o -3 7 1 352.05 387.12 47.60 o -2 7 1 1007.60 1038.46 58.60 o -1 7 1 1671.30 1613.60 40.25 o 0 7 1 273.21 284.34 25.16 o 1 7 1 62.75 74.19 17.83 o 2 7 1 183.84 219.71 28.69 o 3 7 1 528.76 547.98 37.27 o 4 7 1 89.95 100.32 26.42 o 5 7 1 175.27 141.63 27.92 o 6 7 1 25.87 -11.14 33.85 o 7 7 1 5.30 6.15 28.00 o -6 8 1 446.18 546.00 50.76 o -5 8 1 358.23 403.41 42.19 o -4 8 1 609.95 675.56 59.73 o -3 8 1 623.95 712.65 43.30 o -2 8 1 613.94 541.75 41.80 o -1 8 1 1753.08 1827.67 48.82 o 0 8 1 1990.81 2022.41 46.99 o 1 8 1 2507.89 2460.21 63.84 o 2 8 1 112.38 97.98 22.52 o 3 8 1 639.29 641.28 42.77 o 4 8 1 100.32 145.88 30.44 o 5 8 1 539.55 574.43 55.75 o 6 8 1 14.25 37.42 24.36 o -6 9 1 26.71 26.33 28.80 o -5 9 1 19.85 51.89 29.93 o -4 9 1 149.50 141.68 34.50 o -3 9 1 250.75 256.93 37.64 o -2 9 1 379.43 354.98 34.53 o -1 9 1 93.74 119.50 24.58 o 0 9 1 75.04 64.40 15.16 o 1 9 1 45.75 39.33 19.68 o 2 9 1 349.80 380.47 34.27 o 3 9 1 115.91 135.48 30.53 o 4 9 1 127.32 78.15 30.53 o 5 9 1 22.36 3.14 24.21 o 6 9 1 109.80 76.18 34.21 o -6 10 1 0.51 -0.33 34.76 o -5 10 1 198.79 167.61 40.39 o -4 10 1 83.69 99.85 34.12 o -3 10 1 69.84 51.66 32.77 o -2 10 1 170.95 213.75 28.48 o -1 10 1 644.26 708.67 47.27 o 0 10 1 480.11 502.43 43.15 o 1 10 1 176.69 182.14 25.71 o 2 10 1 262.11 280.31 32.84 o 3 10 1 219.89 277.78 81.64 o 4 10 1 290.92 295.98 43.63 o 5 10 1 23.57 55.53 38.27 o -5 11 1 0.80 -2.61 48.05 o -4 11 1 163.84 138.69 38.10 o -3 11 1 358.36 192.04 81.46 o -2 11 1 118.94 72.07 25.02 o -1 11 1 9.12 -15.19 18.79 o 0 11 1 232.07 192.07 29.33 o 1 11 1 659.38 714.88 50.35 o 2 11 1 411.57 408.87 34.67 o 3 11 1 77.77 41.54 34.47 o 4 11 1 112.30 122.30 45.55 o 5 11 1 55.05 29.17 25.96 o -4 12 1 45.65 23.37 30.48 o -3 12 1 62.16 88.91 35.24 o -2 12 1 25.98 -12.68 25.45 o -1 12 1 18.80 34.23 23.47 o 0 12 1 41.02 51.32 26.54 o 1 12 1 21.14 31.09 23.63 o 2 12 1 139.66 136.14 32.69 o 3 12 1 104.23 84.41 26.77 o 4 12 1 51.60 70.54 32.53 o -3 13 1 40.68 58.12 34.91 o -2 13 1 0.02 -1.77 29.74 o -1 13 1 4.80 -19.11 19.11 o 0 13 1 276.88 241.89 33.64 o 1 13 1 53.41 34.36 25.68 o 2 13 1 174.07 105.99 37.14 o 3 13 1 43.55 24.72 31.83 o -2 14 1 8.58 34.82 36.10 o -1 14 1 0.01 -19.96 36.19 o 0 14 1 40.21 21.45 34.22 o 1 14 1 9.54 -14.55 23.99 o 2 14 1 166.48 81.64 37.55 o -8 0 2 2.08 31.99 54.35 o -7 0 2 72.52 91.08 37.42 o -6 0 2 2.72 36.94 28.47 o -5 0 2 2124.02 2107.54 82.48 o -4 0 2 704.30 694.53 30.21 o -3 0 2 2414.64 2485.11 47.55 o -2 0 2 3060.28 2982.64 46.61 o -1 0 2 8856.08 8145.13 78.67 o 1 0 2 1897.37 1890.76 33.82 o 2 0 2 855.24 859.39 28.60 o 3 0 2 2.16 -9.83 9.83 o 4 0 2 599.96 669.21 50.11 o 5 0 2 75.17 69.63 18.02 o 6 0 2 68.69 17.15 17.21 o 7 0 2 142.10 137.68 36.98 o 8 0 2 11.02 52.48 45.21 o -8 1 2 2.24 -22.52 26.36 o -7 1 2 108.34 106.75 27.69 o -6 1 2 76.01 86.71 17.60 o -5 1 2 199.01 169.12 17.31 o -4 1 2 117.53 153.11 17.25 o -3 1 2 319.59 383.23 18.28 o -2 1 2 4795.10 4640.98 75.85 o -1 1 2 12690.63 11907.18 115.10 o 0 1 2 3.77 3.52 4.44 o 1 1 2 464.40 437.13 18.15 o 2 1 2 148.36 156.09 11.29 o 3 1 2 8.08 1.55 7.12 o 4 1 2 790.16 848.85 26.12 o 5 1 2 0.36 -10.96 10.96 o 6 1 2 95.80 150.72 22.37 o 7 1 2 45.69 51.58 18.88 o 8 1 2 1.38 -22.02 47.09 o -8 2 2 60.84 37.12 35.74 o -7 2 2 219.94 137.44 35.43 o -6 2 2 5.15 23.89 14.04 o -5 2 2 355.36 350.38 25.60 o -4 2 2 98.10 86.66 12.54 o -3 2 2 253.35 262.28 19.49 o -2 2 2 8508.51 8334.89 96.02 o -1 2 2 5189.13 4843.69 45.26 o 0 2 2 9990.67 9655.27 93.50 o 1 2 2 7180.56 6947.71 61.95 o 2 2 2 3708.65 3391.65 41.17 o 3 2 2 2108.42 1987.25 34.31 o 4 2 2 1694.78 1771.61 37.17 o 5 2 2 31.51 36.67 15.11 o 6 2 2 137.81 149.90 19.18 o 7 2 2 451.31 491.09 36.43 o 8 2 2 32.61 91.13 63.25 o -8 3 2 1.03 32.83 30.31 o -7 3 2 6.38 3.25 23.25 o -6 3 2 105.72 146.33 23.98 o -5 3 2 318.18 290.24 32.18 o -4 3 2 187.79 165.14 21.91 o -3 3 2 529.39 496.81 29.72 o -2 3 2 532.99 578.64 20.08 o -1 3 2 45.53 54.16 9.27 o 0 3 2 1994.11 1963.09 28.49 o 1 3 2 643.24 634.44 19.88 o 2 3 2 7261.16 7567.44 73.95 o 3 3 2 186.05 190.53 14.09 o 4 3 2 968.96 1001.04 34.65 o 5 3 2 25.94 14.97 14.80 o 6 3 2 431.27 434.16 30.61 o 7 3 2 0.96 13.64 18.22 o -7 4 2 12.71 13.58 18.98 o -6 4 2 121.93 124.93 26.22 o -5 4 2 4.48 -15.10 15.10 o -4 4 2 342.24 313.33 52.48 o -3 4 2 121.72 130.66 14.68 o -2 4 2 591.40 621.08 24.03 o -1 4 2 1811.82 1782.61 27.12 o 0 4 2 20.94 17.49 8.12 o 1 4 2 523.51 575.33 17.90 o 2 4 2 1447.60 1590.82 26.88 o 3 4 2 206.02 211.77 23.18 o 4 4 2 39.12 43.87 13.85 o 5 4 2 5.07 -12.35 12.35 o 6 4 2 1.20 -4.89 27.02 o 7 4 2 70.77 108.25 25.10 o -7 5 2 13.15 -5.85 20.10 o -6 5 2 25.06 27.88 23.81 o -5 5 2 57.35 37.76 22.98 o -4 5 2 819.21 859.15 47.40 o -3 5 2 425.22 445.86 27.14 o -2 5 2 31.91 33.14 11.36 o -1 5 2 19.68 14.85 7.79 o 0 5 2 47.46 50.19 8.66 o 1 5 2 976.72 1055.79 23.44 o 2 5 2 639.99 649.55 21.75 o 3 5 2 4.82 12.36 7.54 o 4 5 2 9.55 18.28 13.66 o 5 5 2 147.44 165.25 28.27 o 6 5 2 142.30 147.09 29.54 o 7 5 2 35.48 22.87 48.74 o -7 6 2 6.54 -4.34 22.33 o -6 6 2 13.79 4.18 20.30 o -5 6 2 3.57 46.99 21.29 o -4 6 2 0.81 6.33 18.00 o -3 6 2 22.12 18.56 12.54 o -2 6 2 425.74 474.57 30.09 o -1 6 2 75.00 89.78 10.87 o 0 6 2 18.36 29.72 10.00 o 1 6 2 544.15 635.33 25.92 o 2 6 2 29.96 20.49 13.88 o 3 6 2 7.92 -10.26 16.82 o 4 6 2 29.14 66.32 20.99 o 5 6 2 22.73 21.62 19.86 o 6 6 2 2.79 23.95 22.18 o 7 6 2 0.02 27.21 29.97 o -7 7 2 25.37 53.18 28.04 o -6 7 2 73.33 55.54 24.38 o -5 7 2 431.94 367.49 38.53 o -4 7 2 164.09 236.89 30.06 o -3 7 2 78.77 80.77 18.39 o -2 7 2 0.07 -13.37 13.37 o -1 7 2 88.26 109.42 10.97 o 0 7 2 15.18 10.92 12.96 o 1 7 2 474.16 465.83 21.04 o 2 7 2 120.47 130.09 21.54 o 3 7 2 599.41 599.07 39.05 o 4 7 2 3.59 -15.22 15.22 o 5 7 2 76.68 108.81 26.27 o 6 7 2 131.70 101.04 30.52 o 7 7 2 87.16 117.57 38.99 o -6 8 2 7.22 -4.57 24.48 o -5 8 2 9.34 -9.27 20.54 o -4 8 2 251.78 140.20 32.11 o -3 8 2 74.50 72.71 36.70 o -2 8 2 499.16 425.87 33.01 o -1 8 2 17.00 28.76 14.76 o 0 8 2 151.21 163.36 18.45 o 1 8 2 724.30 818.53 38.27 o 2 8 2 358.54 402.95 33.48 o 3 8 2 82.73 103.47 22.10 o 4 8 2 23.30 -16.20 20.93 o 5 8 2 22.96 2.46 24.75 o 6 8 2 2.66 16.22 27.05 o -6 9 2 196.81 238.69 44.43 o -5 9 2 259.34 350.09 96.71 o -4 9 2 561.58 559.86 55.53 o -3 9 2 71.91 67.61 30.35 o -2 9 2 681.54 619.20 59.34 o -1 9 2 1336.02 1359.83 71.63 o 0 9 2 707.75 752.47 34.41 o 1 9 2 1253.72 1351.12 46.45 o 2 9 2 87.13 97.36 22.28 o 3 9 2 0.73 -14.02 14.02 o 4 9 2 261.22 274.23 43.82 o 5 9 2 497.49 410.14 43.73 o 6 9 2 90.63 119.54 36.87 o -6 10 2 123.53 70.10 124.87 o -5 10 2 74.15 91.21 47.56 o -4 10 2 106.67 132.60 49.97 o -3 10 2 1167.26 1118.20 75.06 o -2 10 2 125.18 176.70 27.97 o -1 10 2 302.63 315.37 30.18 o 0 10 2 8.02 8.39 21.14 o 1 10 2 319.41 380.40 55.29 o 2 10 2 1223.24 1243.69 52.08 o 3 10 2 525.39 559.45 39.25 o 4 10 2 220.53 216.59 33.13 o 5 10 2 85.88 116.10 30.42 o -5 11 2 0.02 64.26 31.98 o -4 11 2 27.81 11.63 27.61 o -3 11 2 25.51 5.34 41.90 o -2 11 2 32.24 46.26 35.87 o -1 11 2 362.15 421.74 47.00 o 0 11 2 48.08 49.59 25.20 o 1 11 2 10.76 -7.84 19.64 o 2 11 2 14.76 8.71 18.17 o 3 11 2 28.27 8.99 20.19 o 4 11 2 34.26 0.47 21.67 o 5 11 2 24.91 20.95 25.37 o -4 12 2 59.71 68.46 35.31 o -3 12 2 1.79 30.88 28.75 o -2 12 2 134.89 176.68 39.27 o -1 12 2 4.06 -14.63 20.50 o 0 12 2 0.10 -18.65 19.85 o 1 12 2 181.73 181.58 33.10 o 2 12 2 0.57 27.24 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